Cyfluthrin_beta_CONF69_water

Title:	Cyfluthrin_beta_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455671
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF69_water
Cl	-3.042058	5.615629	-1.063508
Cl	-4.866702	5.689757	1.170001
F	2.662904	-3.184136	-2.635348
O	0.649677	1.060199	1.507626
O	0.583919	2.149153	-0.444070
O	0.850788	-3.578123	-0.626998
N	2.945615	-0.047321	3.589612
C	-2.452626	1.258605	-0.118069
C	-2.297655	2.748334	0.001207
C	-1.422575	1.838432	0.834769
C	-2.017239	0.610863	-1.409529
C	-3.625952	0.560657	0.524657
C	-3.295295	3.577755	0.686760
C	0.013426	1.733289	0.532663
C	-3.673562	4.792324	0.310293
C	2.021402	0.761209	1.282132
C	2.208619	-0.306651	0.231853
C	2.524439	0.306943	2.579395
C	1.474017	-1.485685	0.309328
C	3.104730	-0.108475	-0.806062
C	1.626160	-2.455701	-0.662554
C	3.273854	-1.085415	-1.777436
C	2.527862	-2.239607	-1.700255
C	1.462312	-4.807700	-0.536202
C	0.736463	-5.891846	-1.010035
C	2.718542	-4.981821	0.027071
C	1.281624	-7.163747	-0.925493
C	3.252937	-6.261941	0.097760
C	2.543541	-7.355737	-0.377014
H	-1.797391	3.215622	-0.839239
H	-1.672930	1.744018	1.885294
H	-1.626999	-0.392276	-1.226584
H	-2.877922	0.514756	-2.073239
H	-1.258295	1.178367	-1.943776
H	-3.877252	0.959139	1.506338
H	-4.510539	0.641276	-0.109330
H	-3.403706	-0.499958	0.651003
H	-3.766227	3.175132	1.575475
H	2.586092	1.659876	1.011610
H	0.774042	-1.659445	1.118263
H	3.673738	0.809708	-0.867226
H	3.965766	-0.942694	-2.596819
H	-0.243873	-5.738701	-1.443260
H	3.282416	-4.142742	0.415291
H	0.716704	-8.007720	-1.299082
H	4.233977	-6.398324	0.533671
H	2.968782	-8.348652	-0.319284

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.721615
Cl2	C15	1.722808
F3	C23	1.335953
O4	C14	1.344774
O4	C16	1.421925
O5	C14	1.205161
O6	C24	1.376250
O6	C21	1.364660
N7	C18	1.150405
C8	C9	1.502510
C8	C10	1.518257
C8	C12	1.508947
C8	C11	1.508973
C9	H30	1.083961
C9	C13	1.467381
C9	C10	1.512783
C10	C14	1.471197
C10	H31	1.084064
C11	H32	1.091808
C11	H34	1.087877
C11	H33	1.091111
C12	H37	1.090991
C12	H35	1.088870
C12	H36	1.091299
C13	H38	1.083373
C13	C15	1.326647
C16	C18	1.463658
C16	H39	1.095290
C16	C17	1.509457
C17	C19	1.391317
C17	C20	1.385480
C19	H40	1.083759
C19	C21	1.381533
C20	C22	1.388014
C20	H41	1.081929
C21	C23	1.391613
C22	C23	1.376452
C22	H42	1.081896
C24	C25	1.388073
C24	C26	1.387699
C25	C27	1.386391
C25	H43	1.082680
C26	C28	1.388986
C26	H44	1.082923
C27	C29	1.389289
C27	H45	1.082125
C28	C29	1.387459
C28	H46	1.082154
C29	H47	1.081685

Solvation input


CPCM Dielectric	-0.03850826Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92553539	Eh
Nuclear Repulsion	2878.55565048	Eh
Electronic Energy	-5028.48118587	Eh
One Electron Energy	-8670.35001331	Eh
Two Electron Energy	3641.86882744	Eh
Potential Energy	-4293.37198469	Eh
Kinetic Energy	2143.44644931	Eh
Virial Ratio	2.00302274
Dispersion correction	-0.024248662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.96908	-6.31534	-0.34626
y	-33.07515	32.38599	-0.68916
z	-0.95762	0.43169	-0.52593
μ [Debye]			2.37280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92553539	Eh
Final Single Point Energy	-2149.94978405
CPCM Dielectric	-0.03850826	Eh
Nuclear Repulsion	2878.55565048	Eh
Dispersion correction	-0.024248662	Eh

Report data

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